(3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 821731
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)F)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc(C)ccc1F)C
• InChI: InChI=1S/C19H26FN3O2/c1-11(2)6-16-19(25)23-10-14(8-17(23)18(24)22-16)21-9-13-7-12(3)4-5-15(13)20/h4-5,7,11,14,16-17,21H,6,8-10H2,1-3H3,(H,22,24)/t14-,16-,17-/m0/s1
• InChIKey: WRHXCHXQADTFRO-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,7S,8aS)-7-{[(2-fluoro-5-methylphenyl)methyl]amino}-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (3S,7S,8aS)-7-[(2-fluoro-5-methylbenzyl)amino]-3-isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.630606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5606698
• LogD (pH = 7.4): 1.1696947
• Log P: 2.012335
• 摩尔折射率: 93.5777 cm^3
• 极化性: 36.351524 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -1.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4